Molecular Dynamics Assessment of Mechanical Properties of Fullerphene and Fullerphene/Graphene Composite

Author:

Han Mingjun12ORCID,Yu Taotao12,Zhang Yinghe12,Chen Xue3,Chen Xiao-Jia1,Peng Qing134ORCID,Tang Ho-Kin12ORCID

Affiliation:

1. School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China

2. Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China

3. State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China

4. Guangdong Aerospace Research Academy, Guangzhou 511458, China

Abstract

Quasi-hexagonal-phase fullerene (qHPC60) is an asymmetrically ordered arrangement of fullerene in the two-dimensional plane, which has been synthesized recently. In this study, we performed a comprehensive investigation of the anisotropic mechanical properties of a qHPC60/graphene composite by means of molecular dynamics simulations. We assessed the mechanical properties of the 2D torsion-angle fullerene model with three force-fields: AIREBO, REAXFF, and TERSOFF. The results of the uniaxial tensile tests show that while the variations in fracture stress and fracture strain, with respect to pre-crack size, had similar trends for the three force-fields, AIREBO was more sensitive than REAXFF. The presence of cracks degraded the mechanical properties. Simulations of tensile tests on the qHPC60/graphene composite revealed that the graphene substrate significantly increased mechanical strength. Our results suggest qHPC60 holds various promising implications for composites.

Funder

Shenzhen Science and Technology Program

National Natural Science Foundation of China

Strategic Priority Research Program of Chinese Academy of Sciences

High-level Innovation Research Institute Program of Guangdong Province

Shenzhen Start-Up Research Funds

HITSZ Start-Up Funds

Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application

Publisher

MDPI AG

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